ACCESSION: MSBNK-BAFG-CSL2311108770
RECORD_TITLE: Codeinone; LC-ESI-QTOF; MS2; 150 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Codeinone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₁₉NO₃
CH$EXACT_MASS: 297.1365
CH$SMILES: CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(=O)C=C4
CH$IUPAC: InChI=1S/C18H19NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-12,17H,7-9H2,1-2H3
CH$LINK: CAS 467-13-0
CH$LINK: INCHIKEY XYYVYLMBEZUESM-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.057 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 298.1438
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-000i-9800000000-d79cb6cbe565492b3ee7
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  44.0601 0.5 48
  58.0745 0.4 38
  65.046 2.9 281
  73.0137 1.2 116
  74.0201 8 775
  75.0291 5.1 494
  76.0368 3.1 300
  77.0433 6.1 591
  78.0522 1.1 106
  85.0134 1.9 184
  86.0197 7 678
  87.027 7.7 746
  88.0349 2.5 242
  89.0424 9.3 902
  98.0176 4.9 475
  99.0265 2.1 203
  100.0312 0.7 67
  101.0433 1 96
  102.0477 2.8 271
  110.0171 1.5 145
  111.0241 1 96
  113.0405 8 775
  114.0463 1.1 106
  115.057 4.1 397
  122.0139 0.6 58
  125.0385 1.3 126
  126.048 4.3 417
  127.0559 1.2 116
  128.0616 0.7 67
  137.0396 2.3 223
  138.0466 2.2 213
  139.0554 10.3 999
  149.0389 1 96
  150.0473 6.9 669
  151.0546 4.1 397
  152.0614 2.3 223
  161.0399 0.8 77
  162.0465 1 96
  163.0549 2.5 242
  164.0608 0.6 58
  176.0659 0.5 48
  187.0551 0.4 38
//